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	hartrees
Energy at 0K	-221.956267
Energy at 298.15K	-221.961872
HF Energy	-221.956267
Nuclear repulsion energy	163.819780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3439	3080	14.82
2	A₁	3276	2934	45.47
3	A₁	1759	1575	7.94
4	A₁	1459	1307	29.35
5	A₁	1361	1219	3.84
6	A₁	1309	1172	12.44
7	A₁	1043	934	1.56
8	A₁	904	810	9.02
9	A₂	1147	1027	0.00
10	A₂	871	780	0.00
11	A₂	544	487	0.00
12	B₁	3372	3019	27.08
13	B₁	998	894	2.98
14	B₁	791	709	8.29
15	B₁	315	282	38.11
16	B₂	3423	3065	2.49
17	B₂	1806	1618	1.83
18	B₂	1312	1174	1.14
19	B₂	1226	1098	8.75
20	B₂	1074	961	12.58
21	B₂	926	829	73.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.243
N2	0.000	0.999	0.284
N3	0.000	-0.999	0.284
C4	0.000	0.735	-0.971
C5	0.000	-0.735	-0.971
H6	-0.916	0.000	1.875
H7	0.916	0.000	1.875
H8	0.000	1.498	-1.766
H9	0.000	-1.498	-1.766

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3845	1.3845	2.3330	2.3330	1.1133	1.1133	3.3610	3.3610
N2	1.3845		1.9983	1.2834	2.1408	2.0900	2.0900	2.1100	3.2312
N3	1.3845	1.9983		2.1408	1.2834	2.0900	2.0900	3.2312	2.1100
C4	2.3330	1.2834	2.1408		1.4693	3.0792	3.0792	1.1019	2.3701
C5	2.3330	2.1408	1.2834	1.4693		3.0792	3.0792	2.3701	1.1019
H6	1.1133	2.0900	2.0900	3.0792	3.0792		1.8329	4.0422	4.0422
H7	1.1133	2.0900	2.0900	3.0792	3.0792	1.8329		4.0422	4.0422
H8	3.3610	2.1100	3.2312	1.1019	2.3701	4.0422	4.0422		2.9969
H9	3.3610	3.2312	2.1100	2.3701	1.1019	4.0422	4.0422	2.9969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.917	C1	N3	C5	121.917
N2	C1	N3	92.383	N2	C1	H6	113.145
N2	C1	H7	113.145	N2	C4	C5	101.892
N2	C4	H8	124.227	N3	C1	H6	113.145
N3	C1	H7	113.145	N3	C5	C4	101.892
N3	C5	H9	124.227	C4	C5	H9	133.881
C5	C4	H8	133.881	H6	C1	H7	110.807

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: LSDA/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.059
2	N	-0.236
3	N	-0.236
4	C	-0.022
5	C	-0.022
6	H	0.167
7	H	0.167
8	H	0.121
9	H	0.121

<r²>	77.920
(<r²>)^1/2	8.827

All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: LSDA/STO-3G

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)